3-(2,4-difluorophenyl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propan-1-one

• ChemBase编号: 498109
• 分子式: C21H21F2NO3
• 平均质量: 373.3931464
• 单一同位素质量: 373.14894998
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c(cc(cc1)F)F)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1ccc(cc1F)F)cccc3
• InChI: InChI=1S/C21H21F2NO3/c22-15-7-5-14(18(23)9-15)6-8-20(26)24-10-17-16-3-1-2-4-19(16)27-13-21(17,11-24)12-25/h1-5,7,9,17,25H,6,8,10-13H2/t17-,21-/m1/s1
• InChIKey: DVSNSURYFZXRGS-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• 别名: [(3aS*,9bS*)-2-[3-(2,4-difluorophenyl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4282873
• LogD (pH = 7.4): 2.4282875
• Log P: 2.4282875
• 摩尔折射率: 96.7436 cm^3
• 极化性: 36.920002 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4